MolName : 3-[4-[(Z)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile |
MolecularFormula : C13H11N5O3 |
Smiles : N#CCCn(cc1/C=N\O)nc1-c1cccc([N+]([O-])=O)c1 |
InChI : InChI=1S/C13H11N5O3/c14-5-2-6-17-9-11(8-15-19)13(16-17)10-3-1-4-12(7-10)18(20)21/h1,3-4,7-9,19H,2,6H2 |
InChIK : GXVVDNXPDFUVIR-UHFFFAOYSA-N |
TotalMolweight : 285.262 |
Molweight : 285.262 |
MonoisotopicMass : 285.08619 |
CLogP : 1.0612 |
CLogS : -3.743 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 224.99 |
Relative PSA : 0.38415 |
PolarSurfaceArea : 120.02 |
Druglikeness : -8.657 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.57143 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |